(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C18H26N4O3S — CID 72939058

IUPAC(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(CCn3cnc4ccccc43)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)22-9-7-18(23)6-8-20(12-15(18)13-22)10-11-21-14-19-16-4-2-3-5-17(16)21/h2-5,14-15,23H,6-13H2,1H3/t15-,18-/m1/s1
InChIKeyIVNCVVRJXXJGBO-CRAIPNDOSA-N
MW378.50 g/mol
LogP0.75
Rot. Bonds4

About (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72939058) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72939058
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(CCn3cnc4ccccc43)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-26(24,25)22-9-7-18(23)6-8-20(12-15(18)13-22)10-11-21-14-19-16-4-2-3-5-17(16)21/h2-5,14-15,23H,6-13H2,1H3/t15-,18-/m1/s1
InChIKeyIVNCVVRJXXJGBO-CRAIPNDOSA-N
XLogP0.75
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Related Compounds

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2-(benzimidazol-1-yl)ethanesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72939058) is (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CS(=O)(=O)N1CC[C@]2(O)CCN(CCn3cnc4ccccc43)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is IVNCVVRJXXJGBO-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-26(24,25)22-9-7-18(23)6-8-20(12-15(18)13-22)10-11-21-14-19-16-4-2-3-5-17(16)21/h2-5,14-15,23H,6-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 378.50 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72939058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).